[4-[(1S,4S)-4-bromo-3,3-dimethylcyclohexyl]phenyl]methyl acetate
| Internal ID | f9d19cf4-2344-478f-8f94-0a290b0d5cbc |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzyloxycarbonyls |
| IUPAC Name | [4-[(1S,4S)-4-bromo-3,3-dimethylcyclohexyl]phenyl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1=CC=C(C=C1)C2CCC(C(C2)(C)C)Br |
| SMILES (Isomeric) | CC(=O)OCC1=CC=C(C=C1)[C@H]2CC[C@@H](C(C2)(C)C)Br |
| InChI | InChI=1S/C17H23BrO2/c1-12(19)20-11-13-4-6-14(7-5-13)15-8-9-16(18)17(2,3)10-15/h4-7,15-16H,8-11H2,1-3H3/t15-,16-/m0/s1 |
| InChI Key | KLBOHOIFWGYTRS-HOTGVXAUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H23BrO2 |
| Molecular Weight | 339.30 g/mol |
| Exact Mass | 338.08814 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.81 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [4-[(1S,4S)-4-bromo-3,3-dimethylcyclohexyl]phenyl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4-1s4s-4-bromo-33-dimethylcyclohexylphenylmethyl-acetate.jpg "2D Structure of [4-[(1S,4S)-4-bromo-3,3-dimethylcyclohexyl]phenyl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | - | 0.5413 | 54.13% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8692 | 86.92% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.9364 | 93.64% |
| OATP1B3 inhibitior | + | 0.8858 | 88.58% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.5672 | 56.72% |
| P-glycoprotein inhibitior | - | 0.8871 | 88.71% |
| P-glycoprotein substrate | - | 0.9227 | 92.27% |
| CYP3A4 substrate | + | 0.5987 | 59.87% |
| CYP2C9 substrate | - | 0.6025 | 60.25% |
| CYP2D6 substrate | - | 0.8491 | 84.91% |
| CYP3A4 inhibition | - | 0.9551 | 95.51% |
| CYP2C9 inhibition | - | 0.5776 | 57.76% |
| CYP2C19 inhibition | - | 0.5606 | 56.06% |
| CYP2D6 inhibition | - | 0.8708 | 87.08% |
| CYP1A2 inhibition | - | 0.6249 | 62.49% |
| CYP2C8 inhibition | - | 0.6627 | 66.27% |
| CYP inhibitory promiscuity | - | 0.5088 | 50.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7051 | 70.51% |
| Carcinogenicity (trinary) | Non-required | 0.4926 | 49.26% |
| Eye corrosion | - | 0.9421 | 94.21% |
| Eye irritation | - | 0.8079 | 80.79% |
| Skin irritation | - | 0.8083 | 80.83% |
| Skin corrosion | - | 0.9899 | 98.99% |
| Ames mutagenesis | - | 0.6891 | 68.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3985 | 39.85% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5949 | 59.49% |
| skin sensitisation | - | 0.6560 | 65.60% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5972 | 59.72% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.6183 | 61.83% |
| Acute Oral Toxicity (c) | III | 0.4397 | 43.97% |
| Estrogen receptor binding | + | 0.8615 | 86.15% |
| Androgen receptor binding | + | 0.5526 | 55.26% |
| Thyroid receptor binding | - | 0.7443 | 74.43% |
| Glucocorticoid receptor binding | + | 0.5744 | 57.44% |
| Aromatase binding | + | 0.6447 | 64.47% |
| PPAR gamma | - | 0.5590 | 55.90% |
| Honey bee toxicity | - | 0.8755 | 87.55% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5405 | 54.05% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.56% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.32% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.31% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.14% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.52% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.79% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.73% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.44% | 97.25% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.75% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.25% | 82.69% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.01% | 85.31% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.01% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25146751 |
| LOTUS | LTS0078772 |
| wikiData | Q105142509 |